edifenphos_CONF55_octanol

Title:	edifenphos_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398299
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
edifenphos_CONF55_octanol
S	-0.700498	0.650377	1.451437
S	-0.279770	-1.160737	-1.416738
P	-1.643343	-0.586026	0.051354
O	-2.576679	0.281844	-0.910404
O	-2.326238	-1.650526	0.825795
C	0.432985	1.650583	0.520602
C	1.076386	-1.723171	-0.413277
C	-3.990627	0.439817	-0.646651
C	1.740271	1.716102	0.992860
C	0.940216	-2.794236	0.463825
C	0.048698	2.397941	-0.587792
C	2.305761	-1.095957	-0.579452
C	-4.274546	1.276078	0.576145
C	2.664856	2.525878	0.350418
C	2.040189	-3.216019	1.196500
C	0.988486	3.182821	-1.240027
C	3.403820	-1.538826	0.143577
C	2.294267	3.252101	-0.772765
C	3.270732	-2.592176	1.037097
H	-4.378855	0.920312	-1.542883
H	-4.454083	-0.544619	-0.566733
H	2.039890	1.129646	1.852040
H	-0.009920	-3.298891	0.576882
H	-0.970010	2.374016	-0.949296
H	2.405546	-0.264825	-1.265288
H	-3.790915	2.251524	0.522241
H	-5.350906	1.441479	0.639438
H	-3.967001	0.781928	1.498218
H	3.680096	2.575109	0.722317
H	1.935542	-4.042409	1.887423
H	0.692498	3.751163	-2.112307
H	4.361233	-1.051266	0.012657
H	3.020151	3.872599	-1.282183
H	4.126551	-2.930431	1.606878

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.092339
S1	C6	1.775289
S2	P3	2.084447
S2	C7	1.778321
P3	O5	1.482992
P3	O4	1.596651
O4	C8	1.446987
C6	C11	1.390956
C6	C9	1.391516
C7	C10	1.391054
C7	C12	1.390099
C8	H21	1.091005
C8	H20	1.088498
C8	C13	1.508368
C9	C14	1.386840
C9	H22	1.082540
C10	C15	1.387319
C10	H23	1.081766
C11	H24	1.081214
C11	C16	1.387317
C12	H25	1.082178
C12	C17	1.387313
C13	H28	1.090407
C13	H26	1.090092
C13	H27	1.090832
C14	H29	1.082333
C14	C18	1.387903
C15	C19	1.388822
C15	H30	1.082241
C16	C18	1.388596
C16	H31	1.082356
C17	C19	1.387673
C17	H32	1.082356
C18	H33	1.082327
C19	H34	1.082355

Solvation input


CPCM Dielectric	-0.02382732Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1830.90395475	Eh
Nuclear Repulsion	1921.89166545	Eh
Electronic Energy	-3752.79562020	Eh
One Electron Energy	-6338.84362021	Eh
Two Electron Energy	2586.04800001	Eh
Potential Energy	-3656.62583741	Eh
Kinetic Energy	1825.72188267	Eh
Virial Ratio	2.00283837
Dispersion correction	-0.019558879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.05885	0.14337	1.20222
y	7.37406	-5.87362	1.50045
z	0.79706	-1.38054	-0.58347
μ [Debye]			5.10713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90395475	Eh
Final Single Point Energy	-1830.92351362
CPCM Dielectric	-0.02382732	Eh
Nuclear Repulsion	1921.89166545	Eh
Dispersion correction	-0.019558879	Eh

Report data

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